REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sqx_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.220 63.200 0.034 0.000 0.593 2 D N 1.138 121.533 120.400 -0.008 0.000 2.355 2 D HA 0.263 4.903 4.640 -0.000 0.000 0.206 2 D C 0.398 176.678 176.300 -0.032 0.000 1.010 2 D CA 0.092 54.079 54.000 -0.022 0.000 0.875 2 D CB 0.260 41.052 40.800 -0.014 0.000 0.966 2 D HN 0.357 nan 8.370 nan 0.000 0.512 3 L N 1.953 123.161 121.223 -0.026 0.000 2.525 3 L HA -0.017 4.323 4.340 -0.000 0.000 0.278 3 L C 0.879 177.703 176.870 -0.076 0.000 1.218 3 L CA 0.794 55.612 54.840 -0.037 0.000 0.878 3 L CB 0.544 42.591 42.059 -0.020 0.000 1.127 3 L HN -0.198 nan 8.230 nan 0.000 0.492 4 E N 2.860 122.992 120.200 -0.113 0.000 2.227 4 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 4 E C -1.295 175.116 176.600 -0.316 0.000 0.907 4 E CA -0.942 55.322 56.400 -0.227 0.000 0.786 4 E CB 2.870 32.406 29.700 -0.273 0.000 1.191 4 E HN 0.251 nan 8.360 nan 0.000 0.411 5 L N 2.080 123.076 121.223 -0.379 0.000 2.365 5 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 5 L C -1.329 175.335 176.870 -0.342 0.000 1.000 5 L CA -0.330 54.287 54.840 -0.371 0.000 0.819 5 L CB 1.367 43.206 42.059 -0.367 0.000 1.284 5 L HN 0.483 nan 8.230 nan 0.000 0.418 6 H N 3.710 122.850 119.070 0.118 0.000 2.457 6 H HA 0.571 5.127 4.556 -0.000 0.000 0.335 6 H C -2.213 173.330 175.328 0.359 0.000 1.115 6 H CA -1.723 54.458 56.048 0.221 0.000 1.219 6 H CB 0.805 30.638 29.762 0.118 0.000 1.471 6 H HN 0.521 nan 8.280 nan 0.000 0.491 7 P HA 0.027 nan 4.420 nan 0.000 0.269 7 P C -2.277 175.193 177.300 0.283 0.000 1.209 7 P CA -0.951 62.421 63.100 0.453 0.000 0.776 7 P CB 0.145 32.070 31.700 0.376 0.000 0.876 8 P HA 0.159 nan 4.420 nan 0.000 0.278 8 P C -0.701 176.517 177.300 -0.137 0.000 1.266 8 P CA -0.424 62.648 63.100 -0.046 0.000 0.807 8 P CB 0.691 32.269 31.700 -0.204 0.000 1.094 9 S N 0.645 116.248 115.700 -0.161 0.000 2.494 9 S HA 0.215 4.685 4.470 -0.000 0.000 0.312 9 S C -0.402 174.021 174.600 -0.295 0.000 1.121 9 S CA -0.116 58.017 58.200 -0.112 0.000 1.068 9 S CB -1.277 61.892 63.200 -0.052 0.000 1.141 9 S HN 0.199 nan 8.310 nan 0.000 0.527 10 Y N 3.997 124.163 120.300 -0.224 0.000 2.377 10 Y HA 0.252 4.802 4.550 -0.000 0.000 0.330 10 Y C -1.757 173.740 175.900 -0.673 0.000 1.108 10 Y CA -2.201 55.541 58.100 -0.597 0.000 1.308 10 Y CB 0.322 38.112 38.460 -1.117 0.000 1.216 10 Y HN 0.425 nan 8.280 nan 0.000 0.518 11 P HA 0.017 nan 4.420 nan 0.000 0.231 11 P C -1.170 175.964 177.300 -0.276 0.000 1.811 11 P CA -0.582 62.370 63.100 -0.246 0.000 1.051 11 P CB -0.568 31.038 31.700 -0.156 0.000 1.951 12 W N 0.727 121.935 121.300 -0.154 0.000 2.293 12 W HA 0.028 4.688 4.660 -0.000 0.000 0.342 12 W C 2.012 178.425 176.519 -0.177 0.000 1.274 12 W CA 0.133 57.329 57.345 -0.249 0.000 1.290 12 W CB -0.426 28.675 29.460 -0.599 0.000 1.176 12 W HN 0.172 nan 8.180 nan 0.000 0.570 13 S N 0.873 116.675 115.700 0.169 0.000 2.465 13 S HA -0.217 4.253 4.470 -0.000 0.000 0.241 13 S C 1.384 176.102 174.600 0.197 0.000 1.000 13 S CA 1.455 59.745 58.200 0.151 0.000 0.964 13 S CB -0.444 62.847 63.200 0.152 0.000 0.763 13 S HN 0.589 nan 8.310 nan 0.000 0.512 14 H N -1.627 117.547 119.070 0.174 0.000 2.672 14 H HA 0.372 4.928 4.556 -0.000 0.000 0.277 14 H C 1.801 177.255 175.328 0.210 0.000 1.074 14 H CA -0.398 55.757 56.048 0.178 0.000 1.173 14 H CB -0.251 29.548 29.762 0.062 0.000 1.558 14 H HN 0.200 nan 8.280 nan 0.000 0.539 15 R N 1.804 122.293 120.500 -0.018 0.000 2.092 15 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 15 R C 0.866 177.212 176.300 0.076 0.000 1.119 15 R CA 0.875 57.005 56.100 0.049 0.000 0.970 15 R CB -0.330 30.029 30.300 0.099 0.000 0.864 15 R HN 0.369 nan 8.270 nan 0.000 0.440 16 G N 0.498 109.343 108.800 0.075 0.000 2.664 16 G HA2 0.016 3.976 3.960 -0.000 0.000 0.242 16 G HA3 0.016 3.976 3.960 -0.000 0.000 0.242 16 G C 0.911 175.845 174.900 0.056 0.000 1.225 16 G CA -0.674 44.461 45.100 0.059 0.000 0.849 16 G HN 0.152 nan 8.290 nan 0.000 0.581 17 L N -0.099 121.144 121.223 0.032 0.000 2.109 17 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 17 L C 1.661 178.532 176.870 0.001 0.000 1.086 17 L CA 1.260 56.108 54.840 0.013 0.000 0.760 17 L CB -0.164 41.898 42.059 0.006 0.000 0.910 17 L HN 0.374 nan 8.230 nan 0.000 0.437 18 L N -1.165 120.067 121.223 0.015 0.000 3.062 18 L HA 0.214 4.554 4.340 -0.000 0.000 0.255 18 L C 0.104 176.996 176.870 0.036 0.000 1.274 18 L CA 0.150 54.997 54.840 0.013 0.000 1.047 18 L CB 0.546 42.614 42.059 0.015 0.000 1.402 18 L HN -0.103 nan 8.230 nan 0.000 0.550 19 S N -0.578 115.157 115.700 0.059 0.000 2.474 19 S HA 0.424 4.894 4.470 -0.000 0.000 0.321 19 S C 0.346 175.063 174.600 0.196 0.000 1.080 19 S CA -0.495 57.774 58.200 0.116 0.000 1.106 19 S CB 1.454 64.731 63.200 0.130 0.000 0.984 19 S HN 0.231 nan 8.310 nan 0.000 0.464 20 S N 2.820 118.623 115.700 0.171 0.000 2.558 20 S HA 0.088 4.558 4.470 -0.000 0.000 0.287 20 S C 0.497 175.216 174.600 0.198 0.000 1.321 20 S CA -0.248 58.069 58.200 0.196 0.000 1.048 20 S CB 0.022 63.307 63.200 0.141 0.000 0.844 20 S HN 0.517 nan 8.310 nan 0.000 0.512 21 L N 2.452 123.714 121.223 0.065 0.000 2.485 21 L HA 0.057 4.397 4.340 -0.000 0.000 0.275 21 L C 0.862 177.574 176.870 -0.264 0.000 1.207 21 L CA -0.008 54.680 54.840 -0.252 0.000 0.855 21 L CB 0.248 41.993 42.059 -0.524 0.000 1.114 21 L HN 0.559 nan 8.230 nan 0.000 0.485 22 D N 1.920 122.221 120.400 -0.164 0.000 2.344 22 D HA -0.010 4.630 4.640 -0.000 0.000 0.253 22 D C 1.117 177.293 176.300 -0.207 0.000 1.255 22 D CA 0.071 54.005 54.000 -0.111 0.000 0.894 22 D CB 0.508 41.302 40.800 -0.010 0.000 1.067 22 D HN 0.406 nan 8.370 nan 0.000 0.492 23 H N 1.981 121.005 119.070 -0.076 0.000 2.462 23 H HA -0.064 4.492 4.556 -0.000 0.000 0.292 23 H C 1.471 176.708 175.328 -0.151 0.000 1.049 23 H CA 1.248 57.213 56.048 -0.138 0.000 1.334 23 H CB 0.257 29.932 29.762 -0.145 0.000 1.404 23 H HN 0.433 nan 8.280 nan 0.000 0.544 24 T N -0.857 113.684 114.554 -0.021 0.000 2.867 24 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 24 T C 2.198 176.833 174.700 -0.108 0.000 1.057 24 T CA 1.308 63.362 62.100 -0.076 0.000 1.136 24 T CB -0.122 68.710 68.868 -0.059 0.000 0.874 24 T HN 0.178 nan 8.240 nan 0.000 0.466 25 S N 0.210 115.859 115.700 -0.086 0.000 2.478 25 S HA 0.166 4.636 4.470 -0.000 0.000 0.222 25 S C 1.903 176.484 174.600 -0.031 0.000 1.008 25 S CA -0.119 58.033 58.200 -0.079 0.000 0.928 25 S CB -0.460 62.724 63.200 -0.026 0.000 0.781 25 S HN 0.463 nan 8.310 nan 0.000 0.518 26 I N 1.203 121.752 120.570 -0.035 0.000 2.252 26 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 26 I C 2.719 178.897 176.117 0.101 0.000 1.102 26 I CA 1.031 62.378 61.300 0.078 0.000 1.385 26 I CB -0.288 37.652 38.000 -0.099 0.000 1.064 26 I HN 0.258 nan 8.210 nan 0.000 0.414 27 R N 1.115 121.577 120.500 -0.064 0.000 2.097 27 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 27 R C 2.487 178.791 176.300 0.008 0.000 1.135 27 R CA 1.801 57.826 56.100 -0.126 0.000 0.934 27 R CB -0.178 29.951 30.300 -0.285 0.000 0.846 27 R HN 0.242 nan 8.270 nan 0.000 0.431 28 R N -0.944 119.503 120.500 -0.088 0.000 2.152 28 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 28 R C 2.228 178.528 176.300 -0.001 0.000 1.117 28 R CA 1.191 57.200 56.100 -0.152 0.000 0.981 28 R CB -0.285 29.610 30.300 -0.674 0.000 0.870 28 R HN 0.428 nan 8.270 nan 0.000 0.451 29 G N 0.226 109.026 108.800 0.000 0.000 2.430 29 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 29 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 29 G C 1.161 175.876 174.900 -0.308 0.000 1.146 29 G CA -0.100 45.020 45.100 0.034 0.000 0.793 29 G HN 0.253 nan 8.290 nan 0.000 0.537 30 F N 1.541 121.022 119.950 -0.782 0.000 2.126 30 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 30 F C 2.758 178.379 175.800 -0.297 0.000 1.096 30 F CA 1.898 59.320 58.000 -0.962 0.000 1.255 30 F CB -0.274 38.433 39.000 -0.489 0.000 0.997 30 F HN 0.194 nan 8.300 nan 0.000 0.479 31 Q N -0.210 119.425 119.800 -0.275 0.000 2.135 31 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 31 Q C 2.268 178.128 176.000 -0.233 0.000 0.981 31 Q CA 2.073 57.739 55.803 -0.228 0.000 0.856 31 Q CB -0.346 28.453 28.738 0.102 0.000 0.902 31 Q HN 0.396 nan 8.270 nan 0.000 0.425 32 V N -0.105 119.748 119.914 -0.103 0.000 2.407 32 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 32 V C 1.841 177.836 176.094 -0.165 0.000 1.055 32 V CA 1.861 64.111 62.300 -0.083 0.000 1.049 32 V CB -0.728 31.124 31.823 0.049 0.000 0.662 32 V HN 0.398 nan 8.190 nan 0.000 0.455 33 Y N 1.266 121.378 120.300 -0.314 0.000 2.133 33 Y HA -0.205 4.345 4.550 -0.000 0.000 0.287 33 Y C 2.651 178.349 175.900 -0.337 0.000 1.134 33 Y CA 2.136 60.078 58.100 -0.262 0.000 1.133 33 Y CB -0.298 38.053 38.460 -0.182 0.000 0.987 33 Y HN 0.087 nan 8.280 nan 0.000 0.502 34 K N -0.286 119.627 120.400 -0.813 0.000 2.097 34 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 34 K C 1.986 178.273 176.600 -0.523 0.000 1.049 34 K CA 2.064 57.889 56.287 -0.770 0.000 0.933 34 K CB -0.058 31.939 32.500 -0.839 0.000 0.717 34 K HN 0.482 nan 8.250 nan 0.000 0.442 35 Q N -1.002 118.547 119.800 -0.419 0.000 2.259 35 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 35 Q C 1.760 177.611 176.000 -0.250 0.000 0.938 35 Q CA 0.574 56.202 55.803 -0.290 0.000 0.872 35 Q CB 0.798 29.389 28.738 -0.245 0.000 0.971 35 Q HN 0.080 nan 8.270 nan 0.000 0.494 36 V N -1.265 118.495 119.914 -0.256 0.000 2.721 36 V HA -0.101 4.019 4.120 -0.000 0.000 0.236 36 V C 1.903 177.902 176.094 -0.158 0.000 1.116 36 V CA 0.892 63.081 62.300 -0.184 0.000 1.148 36 V CB -0.036 31.689 31.823 -0.163 0.000 0.886 36 V HN 0.396 nan 8.190 nan 0.000 0.490 37 C N 1.194 120.380 119.300 -0.190 0.000 2.485 37 C HA 0.003 4.463 4.460 -0.000 0.000 0.278 37 C C 3.071 177.983 174.990 -0.130 0.000 1.356 37 C CA 0.604 59.595 59.018 -0.044 0.000 1.747 37 C CB -1.076 26.736 27.740 0.120 0.000 2.001 37 C HN 0.657 nan 8.230 nan 0.000 0.501 38 S N 1.821 117.188 115.700 -0.556 0.000 2.507 38 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 38 S C 1.552 176.003 174.600 -0.248 0.000 0.988 38 S CA 1.396 59.281 58.200 -0.525 0.000 0.944 38 S CB -0.687 62.011 63.200 -0.837 0.000 0.762 38 S HN 0.599 nan 8.310 nan 0.000 0.526 39 S N 0.468 116.042 115.700 -0.210 0.000 2.419 39 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 39 S C 1.568 176.087 174.600 -0.136 0.000 1.016 39 S CA 1.219 59.321 58.200 -0.163 0.000 0.974 39 S CB -0.460 62.672 63.200 -0.113 0.000 0.786 39 S HN 0.792 nan 8.310 nan 0.000 0.492 40 C N -1.064 118.208 119.300 -0.047 0.000 3.276 40 C HA 0.311 4.771 4.460 -0.000 0.000 0.512 40 C C 0.475 175.448 174.990 -0.030 0.000 1.376 40 C CA -0.512 58.524 59.018 0.030 0.000 2.319 40 C CB -0.266 27.462 27.740 -0.020 0.000 3.330 40 C HN 0.487 nan 8.230 nan 0.000 0.596 41 H N 2.134 121.285 119.070 0.134 0.000 2.504 41 H HA 0.337 4.893 4.556 -0.000 0.000 0.322 41 H C -0.055 175.412 175.328 0.231 0.000 1.055 41 H CA 0.184 56.349 56.048 0.195 0.000 1.231 41 H CB 1.571 31.476 29.762 0.239 0.000 1.417 41 H HN 0.362 nan 8.280 nan 0.000 0.472 42 S N 3.394 119.247 115.700 0.254 0.000 2.568 42 S HA 0.181 4.651 4.470 -0.000 0.000 0.282 42 S C 0.655 175.341 174.600 0.143 0.000 1.338 42 S CA -0.456 57.851 58.200 0.178 0.000 1.045 42 S CB 1.010 64.249 63.200 0.065 0.000 0.873 42 S HN 0.594 nan 8.310 nan 0.000 0.516 43 M N 2.285 121.957 119.600 0.120 0.000 2.353 43 M HA 0.162 4.642 4.480 -0.000 0.000 0.218 43 M C -0.605 175.627 176.300 -0.114 0.000 1.044 43 M CA -0.309 54.967 55.300 -0.041 0.000 0.615 43 M CB 1.065 33.626 32.600 -0.065 0.000 1.531 43 M HN 0.725 nan 8.290 nan 0.000 0.378 44 D N 0.335 120.526 120.400 -0.348 0.000 2.310 44 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 44 D C 0.778 176.665 176.300 -0.689 0.000 0.965 44 D CA 1.594 55.272 54.000 -0.536 0.000 0.879 44 D CB 0.219 40.559 40.800 -0.766 0.000 0.921 44 D HN 0.504 nan 8.370 nan 0.000 0.510 45 Y N 0.162 120.316 120.300 -0.245 0.000 2.458 45 Y HA 0.214 4.764 4.550 -0.000 0.000 0.256 45 Y C 0.502 176.353 175.900 -0.082 0.000 1.159 45 Y CA -0.391 57.553 58.100 -0.259 0.000 1.261 45 Y CB 0.437 38.775 38.460 -0.204 0.000 1.119 45 Y HN -0.289 nan 8.280 nan 0.000 0.524 46 V N 0.473 120.376 119.914 -0.018 0.000 2.417 46 V HA 0.834 4.954 4.120 -0.000 0.000 0.291 46 V C 0.171 176.017 176.094 -0.414 0.000 1.024 46 V CA -1.315 60.906 62.300 -0.131 0.000 0.861 46 V CB 1.029 32.601 31.823 -0.419 0.000 0.985 46 V HN 0.161 nan 8.190 nan 0.000 0.436 47 A N 2.747 125.375 122.820 -0.320 0.000 2.288 47 A HA 0.743 5.063 4.320 -0.000 0.000 0.328 47 A C 0.182 177.467 177.584 -0.498 0.000 1.123 47 A CA -0.459 51.210 52.037 -0.614 0.000 0.861 47 A CB 0.598 19.115 19.000 -0.805 0.000 1.272 47 A HN 0.742 nan 8.150 nan 0.000 0.490 48 Y N 0.294 120.556 120.300 -0.063 0.000 2.224 48 Y HA -0.226 4.324 4.550 -0.000 0.000 0.289 48 Y C 2.608 178.504 175.900 -0.007 0.000 1.146 48 Y CA 2.363 60.539 58.100 0.127 0.000 1.182 48 Y CB -0.266 38.269 38.460 0.125 0.000 0.983 48 Y HN 0.824 nan 8.280 nan 0.000 0.524 49 R N -0.512 119.995 120.500 0.012 0.000 2.152 49 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 49 R C 1.462 177.788 176.300 0.044 0.000 1.117 49 R CA 1.875 57.959 56.100 -0.026 0.000 0.981 49 R CB -0.956 29.281 30.300 -0.104 0.000 0.870 49 R HN 0.308 nan 8.270 nan 0.000 0.451 50 H N 0.925 120.062 119.070 0.111 0.000 2.456 50 H HA -0.013 4.542 4.556 -0.000 0.000 0.296 50 H C 1.900 177.421 175.328 0.321 0.000 1.079 50 H CA 1.375 57.569 56.048 0.244 0.000 1.322 50 H CB -0.076 29.847 29.762 0.268 0.000 1.388 50 H HN 0.253 nan 8.280 nan 0.000 0.538 51 L N -0.235 121.169 121.223 0.301 0.000 2.376 51 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 51 L C 2.439 179.370 176.870 0.103 0.000 1.133 51 L CA 0.126 55.043 54.840 0.128 0.000 0.816 51 L CB -0.178 41.963 42.059 0.137 0.000 0.933 51 L HN 0.020 nan 8.230 nan 0.000 0.449 52 V N 0.274 120.259 119.914 0.117 0.000 2.358 52 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 52 V C 2.630 178.744 176.094 0.033 0.000 1.047 52 V CA 2.016 64.364 62.300 0.079 0.000 1.035 52 V CB -1.242 30.620 31.823 0.064 0.000 0.658 52 V HN 0.549 nan 8.190 nan 0.000 0.452 53 G N -0.524 108.298 108.800 0.037 0.000 2.422 53 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.218 53 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.218 53 G C 1.571 176.405 174.900 -0.111 0.000 1.146 53 G CA 1.378 46.468 45.100 -0.016 0.000 0.769 53 G HN 0.397 nan 8.290 nan 0.000 0.547 54 V N -0.116 119.726 119.914 -0.120 0.000 2.436 54 V HA -0.040 4.080 4.120 -0.000 0.000 0.240 54 V C 2.616 178.540 176.094 -0.284 0.000 1.040 54 V CA 1.829 63.979 62.300 -0.250 0.000 1.052 54 V CB 0.258 31.841 31.823 -0.401 0.000 0.707 54 V HN 0.680 nan 8.190 nan 0.000 0.469 55 C N -3.668 115.480 119.300 -0.253 0.000 3.060 55 C HA 0.419 4.879 4.460 -0.000 0.000 0.548 55 C C 1.058 175.814 174.990 -0.389 0.000 1.317 55 C CA -0.666 58.156 59.018 -0.328 0.000 2.592 55 C CB -0.320 27.163 27.740 -0.429 0.000 3.519 55 C HN 0.338 nan 8.230 nan 0.000 0.524 56 Y N 3.225 123.468 120.300 -0.095 0.000 2.408 56 Y HA 0.525 5.075 4.550 -0.000 0.000 0.324 56 Y C 1.381 177.254 175.900 -0.046 0.000 1.302 56 Y CA 0.288 58.355 58.100 -0.056 0.000 1.384 56 Y CB 0.446 38.874 38.460 -0.053 0.000 1.367 56 Y HN 0.272 nan 8.280 nan 0.000 0.525 57 T N -3.062 111.591 114.554 0.165 0.000 2.847 57 T HA 0.195 4.545 4.350 -0.000 0.000 0.279 57 T C 0.989 175.737 174.700 0.081 0.000 0.984 57 T CA -0.644 61.507 62.100 0.085 0.000 0.988 57 T CB 1.155 70.056 68.868 0.056 0.000 1.040 57 T HN 0.766 nan 8.240 nan 0.000 0.528 58 E N 0.373 120.600 120.200 0.044 0.000 2.108 58 E HA -0.261 4.088 4.350 -0.000 0.000 0.203 58 E C 1.599 178.209 176.600 0.016 0.000 1.022 58 E CA 2.062 58.479 56.400 0.027 0.000 0.823 58 E CB -0.058 29.651 29.700 0.015 0.000 0.744 58 E HN 0.675 nan 8.360 nan 0.000 0.456 59 D N -0.397 120.014 120.400 0.018 0.000 2.144 59 D HA -0.129 4.510 4.640 -0.000 0.000 0.200 59 D C 1.826 178.129 176.300 0.004 0.000 0.978 59 D CA 0.838 54.842 54.000 0.007 0.000 0.833 59 D CB -0.045 40.762 40.800 0.011 0.000 0.961 59 D HN 0.256 nan 8.370 nan 0.000 0.470 60 E N 0.659 120.879 120.200 0.034 0.000 2.051 60 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 60 E C 2.042 178.586 176.600 -0.092 0.000 0.991 60 E CA 1.118 57.538 56.400 0.034 0.000 0.799 60 E CB 0.035 29.857 29.700 0.205 0.000 0.748 60 E HN 0.159 nan 8.360 nan 0.000 0.449 61 A N 0.709 123.483 122.820 -0.077 0.000 1.970 61 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 61 A C 1.968 179.492 177.584 -0.099 0.000 1.170 61 A CA 0.969 52.936 52.037 -0.117 0.000 0.645 61 A CB -0.182 18.814 19.000 -0.008 0.000 0.816 61 A HN 0.014 nan 8.150 nan 0.000 0.447 62 K N -0.186 120.168 120.400 -0.076 0.000 2.097 62 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 62 K C 2.111 178.636 176.600 -0.126 0.000 1.050 62 K CA 1.081 57.310 56.287 -0.097 0.000 0.938 62 K CB -0.229 32.237 32.500 -0.056 0.000 0.718 62 K HN 0.395 nan 8.250 nan 0.000 0.442 63 A N 0.886 123.647 122.820 -0.099 0.000 1.969 63 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 63 A C 2.018 179.529 177.584 -0.122 0.000 1.169 63 A CA 0.933 52.915 52.037 -0.092 0.000 0.635 63 A CB -0.318 18.649 19.000 -0.054 0.000 0.810 63 A HN 0.246 nan 8.150 nan 0.000 0.445 64 L N -0.919 120.211 121.223 -0.155 0.000 2.109 64 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 64 L C 3.033 179.716 176.870 -0.312 0.000 1.086 64 L CA 0.945 55.697 54.840 -0.146 0.000 0.760 64 L CB -0.376 41.617 42.059 -0.110 0.000 0.910 64 L HN 0.399 nan 8.230 nan 0.000 0.437 65 A N -0.423 122.040 122.820 -0.595 0.000 1.933 65 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 65 A C 1.854 179.170 177.584 -0.445 0.000 1.175 65 A CA 1.347 52.801 52.037 -0.971 0.000 0.628 65 A CB -0.378 18.132 19.000 -0.818 0.000 0.814 65 A HN 0.360 nan 8.150 nan 0.000 0.444 66 E N -0.523 119.520 120.200 -0.262 0.000 2.321 66 E HA 0.086 4.436 4.350 -0.000 0.000 0.189 66 E C 0.940 177.475 176.600 -0.109 0.000 1.125 66 E CA 0.050 56.361 56.400 -0.148 0.000 1.005 66 E CB -0.008 29.629 29.700 -0.105 0.000 1.140 66 E HN 0.722 nan 8.360 nan 0.000 0.457 67 E N -1.124 119.002 120.200 -0.122 0.000 2.421 67 E HA 0.061 4.411 4.350 -0.000 0.000 0.209 67 E C -0.085 176.482 176.600 -0.055 0.000 0.871 67 E CA 0.023 56.377 56.400 -0.076 0.000 1.064 67 E CB 1.013 30.671 29.700 -0.069 0.000 1.075 67 E HN 0.010 nan 8.360 nan 0.000 0.513 68 V N 1.776 121.657 119.914 -0.054 0.000 2.837 68 V HA 0.231 4.351 4.120 -0.000 0.000 0.310 68 V C 0.110 176.195 176.094 -0.016 0.000 1.059 68 V CA -0.786 61.503 62.300 -0.018 0.000 1.004 68 V CB 1.555 33.399 31.823 0.035 0.000 1.045 68 V HN 0.006 nan 8.190 nan 0.000 0.465 69 E N 1.768 121.966 120.200 -0.004 0.000 2.146 69 E HA 0.466 4.816 4.350 -0.000 0.000 0.282 69 E C -1.132 175.471 176.600 0.005 0.000 0.989 69 E CA -0.290 56.111 56.400 0.001 0.000 0.799 69 E CB 1.951 31.653 29.700 0.003 0.000 1.088 69 E HN 0.454 nan 8.360 nan 0.000 0.397 70 V N 3.043 122.957 119.914 -0.001 0.000 2.459 70 V HA 0.164 4.284 4.120 -0.000 0.000 0.295 70 V C 0.360 176.416 176.094 -0.063 0.000 1.029 70 V CA -0.909 61.386 62.300 -0.008 0.000 0.874 70 V CB 1.743 33.573 31.823 0.012 0.000 0.985 70 V HN 0.603 nan 8.190 nan 0.000 0.438 71 Q N 2.362 122.116 119.800 -0.077 0.000 2.274 71 Q HA 0.138 4.478 4.340 -0.000 0.000 0.280 71 Q C -0.856 175.001 176.000 -0.238 0.000 1.047 71 Q CA 0.350 56.060 55.803 -0.155 0.000 0.907 71 Q CB 0.610 29.288 28.738 -0.099 0.000 1.171 71 Q HN 0.828 nan 8.270 nan 0.000 0.381 72 D N 1.930 122.033 120.400 -0.496 0.000 2.269 72 D HA 0.507 5.147 4.640 -0.000 0.000 0.244 72 D C -0.471 175.519 176.300 -0.516 0.000 0.992 72 D CA -0.264 53.404 54.000 -0.554 0.000 0.894 72 D CB 1.260 41.612 40.800 -0.746 0.000 1.248 72 D HN 0.636 nan 8.370 nan 0.000 0.468 73 G N 1.437 110.091 108.800 -0.244 0.000 2.594 73 G HA2 0.318 4.278 3.960 -0.000 0.000 0.243 73 G HA3 0.318 4.278 3.960 -0.000 0.000 0.243 73 G C -2.098 172.796 174.900 -0.010 0.000 1.229 73 G CA -0.863 44.177 45.100 -0.101 0.000 0.843 73 G HN 0.429 nan 8.290 nan 0.000 0.578 74 P HA 0.096 nan 4.420 nan 0.000 0.271 74 P C -0.119 177.315 177.300 0.222 0.000 1.216 74 P CA -0.526 62.649 63.100 0.126 0.000 0.776 74 P CB 0.706 32.452 31.700 0.077 0.000 0.881 75 N N 0.997 119.883 118.700 0.309 0.000 2.381 75 N HA -0.066 4.674 4.740 -0.000 0.000 0.241 75 N C 0.965 176.528 175.510 0.088 0.000 1.279 75 N CA -0.365 52.788 53.050 0.171 0.000 0.896 75 N CB -0.012 38.516 38.487 0.068 0.000 1.118 75 N HN 0.404 nan 8.380 nan 0.000 0.438 76 E N -0.873 119.354 120.200 0.045 0.000 2.520 76 E HA -0.181 4.169 4.350 -0.000 0.000 0.201 76 E C -0.382 176.231 176.600 0.023 0.000 1.122 76 E CA 0.680 57.098 56.400 0.031 0.000 0.896 76 E CB -0.225 29.485 29.700 0.017 0.000 0.891 76 E HN 0.812 nan 8.360 nan 0.000 0.533 77 D N 0.211 120.627 120.400 0.027 0.000 2.380 77 D HA 0.132 4.771 4.640 -0.000 0.000 0.212 77 D C 0.805 177.125 176.300 0.035 0.000 1.021 77 D CA 1.209 55.223 54.000 0.024 0.000 0.884 77 D CB 0.501 41.311 40.800 0.016 0.000 1.001 77 D HN 0.269 nan 8.370 nan 0.000 0.506 78 G N 0.774 109.605 108.800 0.052 0.000 2.337 78 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.134 78 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.134 78 G C -0.316 174.619 174.900 0.059 0.000 1.052 78 G CA -0.332 44.799 45.100 0.052 0.000 0.737 78 G HN 0.270 nan 8.290 nan 0.000 0.485 79 E N -0.376 119.876 120.200 0.087 0.000 2.383 79 E HA 0.560 4.910 4.350 -0.000 0.000 0.275 79 E C -0.207 176.474 176.600 0.135 0.000 0.918 79 E CA -1.165 55.289 56.400 0.091 0.000 0.764 79 E CB 1.090 30.840 29.700 0.083 0.000 1.252 79 E HN 0.100 nan 8.360 nan 0.000 0.449 80 M N 3.573 123.225 119.600 0.087 0.000 2.111 80 M HA 0.264 4.744 4.480 -0.000 0.000 0.351 80 M C -0.523 175.813 176.300 0.060 0.000 1.214 80 M CA -0.285 55.032 55.300 0.030 0.000 1.120 80 M CB -1.132 31.457 32.600 -0.019 0.000 1.443 80 M HN 0.435 nan 8.290 nan 0.000 0.429 81 F N 1.637 121.593 119.950 0.010 0.000 2.348 81 F HA 0.843 5.370 4.527 -0.000 0.000 0.308 81 F C -0.388 175.417 175.800 0.008 0.000 1.175 81 F CA -1.219 56.785 58.000 0.007 0.000 1.080 81 F CB 0.659 39.662 39.000 0.004 0.000 1.341 81 F HN 0.393 nan 8.300 nan 0.000 0.518 82 M N 1.212 120.942 119.600 0.216 0.000 2.535 82 M HA 0.470 4.950 4.480 -0.000 0.000 0.314 82 M C -0.672 175.767 176.300 0.231 0.000 1.153 82 M CA -0.460 54.890 55.300 0.084 0.000 0.924 82 M CB 2.274 34.908 32.600 0.058 0.000 1.710 82 M HN 0.796 nan 8.290 nan 0.000 0.451 83 R N 2.453 123.018 120.500 0.107 0.000 2.808 83 R HA 0.646 4.986 4.340 -0.000 0.000 0.272 83 R C -2.607 173.723 176.300 0.050 0.000 0.995 83 R CA -1.578 54.607 56.100 0.141 0.000 0.917 83 R CB 0.875 31.302 30.300 0.211 0.000 1.217 83 R HN 0.310 nan 8.270 nan 0.000 0.471 84 P HA -0.083 nan 4.420 nan 0.000 0.217 84 P C 0.121 177.396 177.300 -0.041 0.000 1.151 84 P CA 2.210 65.304 63.100 -0.011 0.000 0.849 84 P CB -0.088 31.603 31.700 -0.016 0.000 0.787 85 G N -0.989 107.794 108.800 -0.028 0.000 2.777 85 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 85 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 85 G C -0.730 174.116 174.900 -0.089 0.000 1.177 85 G CA -0.651 44.423 45.100 -0.045 0.000 0.775 85 G HN 0.213 nan 8.290 nan 0.000 0.613 86 K N 0.388 120.750 120.400 -0.063 0.000 2.393 86 K HA 0.686 5.006 4.320 -0.000 0.000 0.241 86 K C 1.618 178.182 176.600 -0.060 0.000 1.055 86 K CA -0.943 55.304 56.287 -0.067 0.000 0.951 86 K CB 0.881 33.360 32.500 -0.035 0.000 1.285 86 K HN 0.283 nan 8.250 nan 0.000 0.500 87 L N 0.595 121.796 121.223 -0.036 0.000 2.191 87 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 87 L C 2.198 179.059 176.870 -0.014 0.000 1.103 87 L CA 1.228 56.082 54.840 0.023 0.000 0.769 87 L CB -0.447 41.612 42.059 -0.000 0.000 0.908 87 L HN 0.669 nan 8.230 nan 0.000 0.438 88 S N -2.163 113.496 115.700 -0.069 0.000 2.481 88 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 88 S C 0.725 175.186 174.600 -0.232 0.000 0.996 88 S CA 0.123 58.225 58.200 -0.163 0.000 0.942 88 S CB -0.508 62.627 63.200 -0.108 0.000 0.768 88 S HN 0.308 nan 8.310 nan 0.000 0.520 89 D N 1.834 122.205 120.400 -0.049 0.000 2.383 89 D HA 0.165 4.805 4.640 -0.000 0.000 0.252 89 D C -0.575 175.750 176.300 0.042 0.000 1.166 89 D CA 0.122 54.151 54.000 0.048 0.000 0.879 89 D CB 0.394 41.310 40.800 0.194 0.000 1.164 89 D HN 0.314 nan 8.370 nan 0.000 0.462 90 Y N 1.315 121.676 120.300 0.102 0.000 2.379 90 Y HA 0.035 4.585 4.550 -0.000 0.000 0.337 90 Y C 1.076 177.089 175.900 0.188 0.000 1.238 90 Y CA -0.386 57.724 58.100 0.016 0.000 1.405 90 Y CB 0.311 38.752 38.460 -0.031 0.000 1.310 90 Y HN 0.240 nan 8.280 nan 0.000 0.569 91 F N 2.739 122.771 119.950 0.137 0.000 2.607 91 F HA 0.109 4.636 4.527 -0.000 0.000 0.374 91 F C -1.740 174.163 175.800 0.172 0.000 1.104 91 F CA -2.996 55.066 58.000 0.103 0.000 1.296 91 F CB -0.668 38.415 39.000 0.138 0.000 1.085 91 F HN 0.268 nan 8.300 nan 0.000 0.584 92 P HA 0.119 nan 4.420 nan 0.000 0.276 92 P C -0.786 176.597 177.300 0.138 0.000 1.230 92 P CA -0.363 62.863 63.100 0.211 0.000 0.776 92 P CB 0.490 32.282 31.700 0.154 0.000 0.888 93 K N 4.280 124.729 120.400 0.082 0.000 2.312 93 K HA 0.265 4.585 4.320 -0.000 0.000 0.287 93 K C -1.855 174.707 176.600 -0.064 0.000 1.062 93 K CA -1.394 54.911 56.287 0.030 0.000 0.934 93 K CB 0.015 32.535 32.500 0.032 0.000 1.027 93 K HN 0.452 nan 8.250 nan 0.000 0.478 94 P HA 0.070 nan 4.420 nan 0.000 0.275 94 P C -1.208 175.817 177.300 -0.458 0.000 1.228 94 P CA -0.244 62.559 63.100 -0.495 0.000 0.786 94 P CB 0.191 31.411 31.700 -0.799 0.000 0.927 95 Y N -0.541 119.760 120.300 0.002 0.000 2.600 95 Y HA -0.154 4.396 4.550 -0.000 0.000 0.035 95 Y C -1.513 174.391 175.900 0.006 0.000 1.792 95 Y CA -0.639 57.462 58.100 0.001 0.000 1.349 95 Y CB -2.687 35.770 38.460 -0.004 0.000 1.999 95 Y HN 0.398 nan 8.280 nan 0.000 0.269 96 P HA -0.105 nan 4.420 nan 0.000 0.218 96 P C -0.321 177.029 177.300 0.083 0.000 1.149 96 P CA 1.917 65.066 63.100 0.083 0.000 0.817 96 P CB 0.316 32.053 31.700 0.061 0.000 0.785 97 N N -2.065 116.694 118.700 0.098 0.000 2.402 97 N HA 0.237 4.977 4.740 -0.000 0.000 0.294 97 N C -2.209 173.337 175.510 0.060 0.000 1.203 97 N CA -1.907 51.181 53.050 0.064 0.000 0.838 97 N CB 0.667 39.178 38.487 0.040 0.000 1.306 97 N HN -0.242 nan 8.380 nan 0.000 0.510 98 P HA -0.105 nan 4.420 nan 0.000 0.218 98 P C 0.353 177.630 177.300 -0.039 0.000 1.148 98 P CA 1.249 64.352 63.100 0.005 0.000 0.822 98 P CB 0.315 32.027 31.700 0.021 0.000 0.784 99 E N -0.429 119.758 120.200 -0.022 0.000 2.107 99 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 99 E C 2.112 178.672 176.600 -0.067 0.000 0.982 99 E CA 1.294 57.673 56.400 -0.035 0.000 0.809 99 E CB -0.947 28.747 29.700 -0.011 0.000 0.756 99 E HN 0.132 nan 8.360 nan 0.000 0.459 100 A N 0.720 123.509 122.820 -0.051 0.000 2.014 100 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 100 A C 2.267 179.640 177.584 -0.352 0.000 1.163 100 A CA 1.397 53.394 52.037 -0.067 0.000 0.652 100 A CB -0.527 18.518 19.000 0.075 0.000 0.808 100 A HN 0.271 nan 8.150 nan 0.000 0.449 101 A N 0.042 122.579 122.820 -0.471 0.000 1.898 101 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 101 A C 2.244 179.496 177.584 -0.554 0.000 1.181 101 A CA 1.343 52.830 52.037 -0.916 0.000 0.620 101 A CB -0.424 18.331 19.000 -0.409 0.000 0.819 101 A HN 0.503 nan 8.150 nan 0.000 0.442 102 R N -0.639 119.696 120.500 -0.275 0.000 2.115 102 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 102 R C 2.415 178.631 176.300 -0.140 0.000 1.111 102 R CA 1.077 57.083 56.100 -0.158 0.000 0.976 102 R CB -0.377 29.874 30.300 -0.083 0.000 0.870 102 R HN 0.523 nan 8.270 nan 0.000 0.445 103 A N 0.983 123.713 122.820 -0.150 0.000 1.930 103 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 103 A C 2.272 179.804 177.584 -0.086 0.000 1.175 103 A CA 1.541 53.523 52.037 -0.092 0.000 0.627 103 A CB -0.350 18.613 19.000 -0.062 0.000 0.815 103 A HN 0.367 nan 8.150 nan 0.000 0.443 104 A N -0.311 122.421 122.820 -0.146 0.000 1.970 104 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 104 A C 1.501 179.054 177.584 -0.052 0.000 1.170 104 A CA 1.014 53.011 52.037 -0.067 0.000 0.645 104 A CB -0.281 18.725 19.000 0.009 0.000 0.816 104 A HN 0.532 nan 8.150 nan 0.000 0.447 105 N N 0.785 119.420 118.700 -0.109 0.000 2.320 105 N HA 0.034 4.774 4.740 -0.000 0.000 0.237 105 N C -0.696 174.804 175.510 -0.017 0.000 1.129 105 N CA -0.072 52.947 53.050 -0.051 0.000 0.854 105 N CB -0.074 38.363 38.487 -0.083 0.000 1.083 105 N HN 0.395 nan 8.380 nan 0.000 0.504 106 N N 0.587 119.276 118.700 -0.018 0.000 2.708 106 N HA -0.202 4.538 4.740 -0.000 0.000 0.255 106 N C 0.953 176.462 175.510 -0.001 0.000 1.046 106 N CA 0.698 53.747 53.050 -0.001 0.000 0.715 106 N CB -0.833 37.666 38.487 0.020 0.000 0.895 106 N HN 0.623 nan 8.380 nan 0.000 0.545 107 G N -1.109 107.681 108.800 -0.017 0.000 2.417 107 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.233 107 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.233 107 G C 0.224 175.121 174.900 -0.006 0.000 1.103 107 G CA 0.685 45.780 45.100 -0.008 0.000 0.647 107 G HN 1.158 nan 8.290 nan 0.000 0.512 108 A N 0.462 123.282 122.820 0.000 0.000 2.401 108 A HA 0.721 5.041 4.320 -0.000 0.000 0.259 108 A C 0.129 177.702 177.584 -0.019 0.000 1.103 108 A CA 0.022 52.068 52.037 0.015 0.000 0.789 108 A CB 0.806 19.826 19.000 0.034 0.000 1.035 108 A HN 1.206 nan 8.150 nan 0.000 0.491 109 L N 4.588 125.815 121.223 0.007 0.000 2.260 109 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 109 L C -2.042 174.845 176.870 0.028 0.000 1.057 109 L CA -1.808 53.029 54.840 -0.006 0.000 0.811 109 L CB 1.262 43.337 42.059 0.027 0.000 1.184 109 L HN 0.458 nan 8.230 nan 0.000 0.429 110 P HA 0.273 nan 4.420 nan 0.000 0.276 110 P C -2.461 174.889 177.300 0.083 0.000 1.264 110 P CA -0.972 62.096 63.100 -0.053 0.000 0.769 110 P CB 0.335 31.771 31.700 -0.440 0.000 0.840 111 P HA 0.171 nan 4.420 nan 0.000 0.276 111 P C -0.426 177.038 177.300 0.273 0.000 1.261 111 P CA -0.385 62.886 63.100 0.285 0.000 0.800 111 P CB 0.497 32.413 31.700 0.360 0.000 1.066 112 D N -0.325 120.112 120.400 0.061 0.000 2.449 112 D HA 0.020 4.660 4.640 -0.000 0.000 0.236 112 D C 0.575 176.604 176.300 -0.451 0.000 1.149 112 D CA 0.423 54.275 54.000 -0.246 0.000 0.878 112 D CB 0.249 40.742 40.800 -0.512 0.000 1.198 112 D HN 0.132 nan 8.370 nan 0.000 0.446 113 L N 1.603 122.660 121.223 -0.276 0.000 2.693 113 L HA 0.073 4.413 4.340 -0.000 0.000 0.235 113 L C 1.904 178.605 176.870 -0.282 0.000 1.127 113 L CA 0.444 55.138 54.840 -0.244 0.000 0.914 113 L CB -0.166 41.830 42.059 -0.104 0.000 1.193 113 L HN 0.421 nan 8.230 nan 0.000 0.502 114 S N -0.257 115.234 115.700 -0.348 0.000 2.400 114 S HA -0.243 4.227 4.470 -0.000 0.000 0.232 114 S C 1.710 176.225 174.600 -0.141 0.000 1.025 114 S CA 1.763 59.829 58.200 -0.223 0.000 0.993 114 S CB -0.666 62.505 63.200 -0.049 0.000 0.808 114 S HN 0.584 nan 8.310 nan 0.000 0.478 115 Y N -1.061 119.235 120.300 -0.007 0.000 2.442 115 Y HA 0.530 5.080 4.550 -0.000 0.000 0.250 115 Y C 1.796 177.665 175.900 -0.050 0.000 1.113 115 Y CA -1.329 56.745 58.100 -0.045 0.000 1.273 115 Y CB -0.526 37.926 38.460 -0.015 0.000 1.138 115 Y HN 0.053 nan 8.280 nan 0.000 0.522 116 I N 0.466 121.143 120.570 0.180 0.000 2.454 116 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 116 I C 1.981 178.188 176.117 0.150 0.000 1.156 116 I CA 0.997 62.445 61.300 0.245 0.000 1.433 116 I CB -0.341 37.733 38.000 0.123 0.000 1.082 116 I HN 0.238 nan 8.210 nan 0.000 0.432 117 V N 0.850 120.799 119.914 0.059 0.000 2.358 117 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 117 V C 2.519 178.616 176.094 0.005 0.000 1.047 117 V CA 1.523 63.835 62.300 0.019 0.000 1.035 117 V CB -0.560 31.226 31.823 -0.062 0.000 0.658 117 V HN 0.366 nan 8.190 nan 0.000 0.452 118 R N -0.222 120.272 120.500 -0.010 0.000 2.236 118 R HA 0.095 4.434 4.340 -0.000 0.000 0.208 118 R C 1.933 178.191 176.300 -0.071 0.000 1.036 118 R CA 1.067 57.140 56.100 -0.046 0.000 1.001 118 R CB -0.217 30.047 30.300 -0.060 0.000 0.896 118 R HN 0.505 nan 8.270 nan 0.000 0.464 119 A N 0.705 123.513 122.820 -0.019 0.000 2.308 119 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 119 A C 0.369 177.909 177.584 -0.073 0.000 1.216 119 A CA 0.102 52.094 52.037 -0.075 0.000 0.864 119 A CB 0.333 19.289 19.000 -0.073 0.000 0.902 119 A HN -0.060 nan 8.150 nan 0.000 0.499 120 R N 0.635 121.109 120.500 -0.044 0.000 2.561 120 R HA 0.297 4.637 4.340 -0.000 0.000 0.297 120 R C -1.145 175.100 176.300 -0.090 0.000 0.969 120 R CA -0.692 55.356 56.100 -0.086 0.000 0.879 120 R CB 0.497 30.774 30.300 -0.039 0.000 1.178 120 R HN 0.379 nan 8.270 nan 0.000 0.445 121 H N 0.748 119.757 119.070 -0.103 0.000 3.034 121 H HA 0.007 4.563 4.556 -0.000 0.000 0.324 121 H C 1.386 176.728 175.328 0.023 0.000 1.015 121 H CA 2.301 58.323 56.048 -0.044 0.000 1.429 121 H CB 0.755 30.486 29.762 -0.052 0.000 1.429 121 H HN 0.929 nan 8.280 nan 0.000 0.585 122 G N 2.305 111.231 108.800 0.210 0.000 2.258 122 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.233 122 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.233 122 G C 0.908 175.942 174.900 0.223 0.000 1.006 122 G CA 0.557 45.802 45.100 0.241 0.000 0.620 122 G HN 1.345 nan 8.290 nan 0.000 0.511 123 G N 0.358 109.262 108.800 0.173 0.000 2.536 123 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.280 123 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.280 123 G C 0.761 175.742 174.900 0.135 0.000 1.152 123 G CA 1.235 46.400 45.100 0.107 0.000 0.970 123 G HN 1.468 nan 8.290 nan 0.000 0.549 124 E N 1.028 121.219 120.200 -0.015 0.000 2.110 124 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 124 E C 1.952 178.711 176.600 0.264 0.000 0.988 124 E CA 1.442 57.776 56.400 -0.109 0.000 0.804 124 E CB -0.189 29.033 29.700 -0.798 0.000 0.745 124 E HN 0.509 nan 8.360 nan 0.000 0.458 125 D N 0.102 120.778 120.400 0.460 0.000 2.133 125 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 125 D C 1.809 178.368 176.300 0.431 0.000 0.997 125 D CA 1.190 55.574 54.000 0.640 0.000 0.840 125 D CB -0.335 40.807 40.800 0.571 0.000 0.947 125 D HN 0.260 nan 8.370 nan 0.000 0.452 126 Y N 1.841 122.282 120.300 0.236 0.000 2.114 126 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 126 Y C 2.279 178.238 175.900 0.099 0.000 1.143 126 Y CA 1.157 59.343 58.100 0.143 0.000 1.135 126 Y CB -0.449 38.109 38.460 0.165 0.000 0.980 126 Y HN -0.223 nan 8.280 nan 0.000 0.499 127 V N 0.122 120.040 119.914 0.007 0.000 2.407 127 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 127 V C 2.198 178.261 176.094 -0.051 0.000 1.055 127 V CA 2.036 64.293 62.300 -0.072 0.000 1.049 127 V CB -1.113 30.762 31.823 0.088 0.000 0.662 127 V HN 0.492 nan 8.190 nan 0.000 0.455 128 F N 1.378 121.298 119.950 -0.049 0.000 2.102 128 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 128 F C 2.606 178.254 175.800 -0.253 0.000 1.105 128 F CA 2.037 59.981 58.000 -0.095 0.000 1.239 128 F CB -0.237 38.734 39.000 -0.048 0.000 0.991 128 F HN 0.077 nan 8.300 nan 0.000 0.474 129 S N 0.388 115.968 115.700 -0.201 0.000 2.383 129 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 129 S C 1.863 176.073 174.600 -0.649 0.000 1.026 129 S CA 1.218 59.061 58.200 -0.595 0.000 0.981 129 S CB -0.558 61.948 63.200 -1.156 0.000 0.818 129 S HN 0.366 nan 8.310 nan 0.000 0.472 130 L N 1.473 122.344 121.223 -0.587 0.000 2.109 130 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 130 L C 1.890 178.556 176.870 -0.341 0.000 1.086 130 L CA 1.348 55.905 54.840 -0.472 0.000 0.760 130 L CB -0.344 41.362 42.059 -0.588 0.000 0.910 130 L HN 0.266 nan 8.230 nan 0.000 0.437 131 L N -1.350 119.723 121.223 -0.250 0.000 1.950 131 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 131 L C 2.301 179.094 176.870 -0.128 0.000 1.079 131 L CA 1.962 56.734 54.840 -0.113 0.000 0.754 131 L CB -1.428 40.541 42.059 -0.150 0.000 0.889 131 L HN 0.232 nan 8.230 nan 0.000 0.433 132 T N -0.831 113.477 114.554 -0.411 0.000 2.977 132 T HA -0.069 4.281 4.350 -0.000 0.000 0.271 132 T C 1.348 175.964 174.700 -0.140 0.000 1.105 132 T CA 1.026 62.888 62.100 -0.398 0.000 1.116 132 T CB -0.436 67.890 68.868 -0.902 0.000 0.878 132 T HN 0.510 nan 8.240 nan 0.000 0.509 133 G N -0.253 108.489 108.800 -0.097 0.000 3.707 133 G HA2 0.300 4.260 3.960 -0.000 0.000 0.286 133 G HA3 0.300 4.260 3.960 -0.000 0.000 0.286 133 G C -0.403 174.560 174.900 0.105 0.000 1.112 133 G CA -0.603 44.541 45.100 0.072 0.000 0.861 133 G HN 0.352 nan 8.290 nan 0.000 0.534 134 Y N 0.945 121.279 120.300 0.056 0.000 2.632 134 Y HA 0.325 4.875 4.550 -0.000 0.000 0.329 134 Y C 1.077 177.060 175.900 0.139 0.000 1.174 134 Y CA -0.408 57.744 58.100 0.087 0.000 1.469 134 Y CB 0.430 38.911 38.460 0.035 0.000 1.242 134 Y HN 0.327 nan 8.280 nan 0.000 0.540 135 C N 2.936 122.477 119.300 0.401 0.000 3.323 135 C HA 0.762 5.222 4.460 -0.000 0.000 0.324 135 C C -1.155 174.077 174.990 0.402 0.000 1.428 135 C CA -1.117 58.111 59.018 0.351 0.000 1.368 135 C CB 1.128 29.042 27.740 0.289 0.000 1.731 135 C HN 0.766 nan 8.230 nan 0.000 0.455 136 E N 1.990 122.295 120.200 0.175 0.000 2.343 136 E HA 0.556 4.906 4.350 -0.000 0.000 0.269 136 E C -2.587 173.787 176.600 -0.377 0.000 1.047 136 E CA -1.600 54.801 56.400 0.002 0.000 0.874 136 E CB -0.218 29.472 29.700 -0.016 0.000 1.033 136 E HN 0.571 nan 8.360 nan 0.000 0.409 137 P HA 0.109 nan 4.420 nan 0.000 0.269 137 P C -2.269 174.693 177.300 -0.564 0.000 1.215 137 P CA -0.852 61.668 63.100 -0.966 0.000 0.780 137 P CB -0.228 31.209 31.700 -0.438 0.000 0.898 138 P HA 0.170 nan 4.420 nan 0.000 0.281 138 P C -0.733 176.480 177.300 -0.144 0.000 1.264 138 P CA -0.423 62.541 63.100 -0.228 0.000 0.824 138 P CB 0.240 31.850 31.700 -0.149 0.000 1.092 139 T N -2.555 111.947 114.554 -0.086 0.000 2.870 139 T HA 0.451 4.801 4.350 -0.000 0.000 0.300 139 T C 1.115 175.794 174.700 -0.036 0.000 0.989 139 T CA 0.403 62.470 62.100 -0.055 0.000 1.139 139 T CB 0.366 69.211 68.868 -0.039 0.000 0.920 139 T HN 0.851 nan 8.240 nan 0.000 0.537 140 G N 1.283 110.067 108.800 -0.026 0.000 2.391 140 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.204 140 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.204 140 G C -0.106 174.794 174.900 -0.001 0.000 1.012 140 G CA -0.149 44.945 45.100 -0.010 0.000 0.651 140 G HN 1.101 nan 8.290 nan 0.000 0.494 141 V N 1.319 121.231 119.914 -0.004 0.000 2.555 141 V HA 0.828 4.948 4.120 -0.000 0.000 0.302 141 V C -0.287 175.813 176.094 0.010 0.000 1.038 141 V CA 0.312 62.624 62.300 0.020 0.000 0.887 141 V CB 1.824 33.684 31.823 0.062 0.000 0.991 141 V HN 0.778 nan 8.190 nan 0.000 0.434 142 S N 5.387 121.101 115.700 0.023 0.000 2.566 142 S HA 0.815 5.285 4.470 -0.000 0.000 0.298 142 S C -0.967 173.659 174.600 0.043 0.000 1.083 142 S CA -0.643 57.570 58.200 0.021 0.000 0.978 142 S CB 1.393 64.595 63.200 0.004 0.000 1.073 142 S HN 0.599 nan 8.310 nan 0.000 0.491 143 L N 3.383 124.631 121.223 0.041 0.000 2.325 143 L HA 0.616 4.956 4.340 -0.000 0.000 0.279 143 L C 0.321 177.190 176.870 -0.002 0.000 1.054 143 L CA -0.909 53.955 54.840 0.039 0.000 0.804 143 L CB 0.812 42.903 42.059 0.053 0.000 1.200 143 L HN 0.652 nan 8.230 nan 0.000 0.436 144 R N 0.989 121.488 120.500 -0.001 0.000 2.441 144 R HA 0.098 4.438 4.340 -0.000 0.000 0.300 144 R C 0.089 176.353 176.300 -0.060 0.000 1.284 144 R CA -0.102 55.985 56.100 -0.022 0.000 1.069 144 R CB -0.059 30.238 30.300 -0.005 0.000 1.087 144 R HN 0.512 nan 8.270 nan 0.000 0.519 145 E N 2.908 123.050 120.200 -0.098 0.000 2.528 145 E HA -0.015 4.335 4.350 -0.000 0.000 0.237 145 E C 0.890 177.330 176.600 -0.267 0.000 1.408 145 E CA 0.010 56.286 56.400 -0.206 0.000 1.571 145 E CB 0.222 29.802 29.700 -0.201 0.000 1.395 145 E HN 0.939 nan 8.360 nan 0.000 0.438 146 G N 0.443 109.145 108.800 -0.163 0.000 2.448 146 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 146 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 146 G C 0.849 175.668 174.900 -0.135 0.000 1.135 146 G CA 0.171 45.197 45.100 -0.123 0.000 0.784 146 G HN 0.207 nan 8.290 nan 0.000 0.543 147 L N -1.155 119.988 121.223 -0.133 0.000 2.334 147 L HA 0.692 5.032 4.340 -0.000 0.000 0.275 147 L C -0.691 176.106 176.870 -0.120 0.000 1.036 147 L CA -1.397 53.433 54.840 -0.018 0.000 0.807 147 L CB 1.055 43.148 42.059 0.056 0.000 1.231 147 L HN -0.061 nan 8.230 nan 0.000 0.438 148 Y N -0.008 120.345 120.300 0.089 0.000 2.621 148 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 148 Y C -0.541 175.490 175.900 0.219 0.000 1.074 148 Y CA -0.776 57.420 58.100 0.159 0.000 1.149 148 Y CB 1.521 40.081 38.460 0.167 0.000 1.302 148 Y HN 0.348 nan 8.280 nan 0.000 0.501 149 F N 2.817 122.954 119.950 0.311 0.000 2.424 149 F HA 0.362 4.889 4.527 -0.000 0.000 0.356 149 F C -0.278 175.645 175.800 0.205 0.000 1.110 149 F CA -0.278 57.852 58.000 0.216 0.000 1.161 149 F CB 0.230 39.324 39.000 0.157 0.000 1.115 149 F HN 0.394 nan 8.300 nan 0.000 0.507 150 N N 7.918 126.331 118.700 -0.478 0.000 2.371 150 N HA 0.294 5.034 4.740 -0.000 0.000 0.291 150 N C -2.261 172.843 175.510 -0.678 0.000 1.053 150 N CA -1.773 50.952 53.050 -0.542 0.000 0.870 150 N CB 2.813 40.969 38.487 -0.552 0.000 1.503 150 N HN 0.225 nan 8.380 nan 0.000 0.485 151 P HA -0.078 nan 4.420 nan 0.000 0.219 151 P C 0.861 177.997 177.300 -0.274 0.000 1.150 151 P CA 1.141 64.004 63.100 -0.395 0.000 0.814 151 P CB 0.264 31.849 31.700 -0.192 0.000 0.787 152 Y N -1.426 118.822 120.300 -0.087 0.000 2.395 152 Y HA 0.070 4.620 4.550 -0.000 0.000 0.293 152 Y C 1.476 177.503 175.900 0.213 0.000 1.123 152 Y CA 0.098 58.225 58.100 0.044 0.000 1.227 152 Y CB -0.865 37.587 38.460 -0.014 0.000 1.012 152 Y HN -0.171 nan 8.280 nan 0.000 0.552 153 F N 4.261 124.271 119.950 0.101 0.000 2.572 153 F HA 0.150 4.677 4.527 -0.000 0.000 0.370 153 F C -1.992 173.828 175.800 0.033 0.000 1.103 153 F CA -3.519 54.548 58.000 0.113 0.000 1.286 153 F CB 0.260 39.264 39.000 0.006 0.000 1.105 153 F HN -0.144 nan 8.300 nan 0.000 0.583 154 P HA 0.152 nan 4.420 nan 0.000 0.267 154 P C 0.472 177.564 177.300 -0.345 0.000 1.209 154 P CA 1.010 63.870 63.100 -0.401 0.000 0.763 154 P CB 0.757 32.188 31.700 -0.448 0.000 0.816 155 G N 3.306 112.023 108.800 -0.138 0.000 2.234 155 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 155 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 155 G C 0.684 175.610 174.900 0.043 0.000 0.987 155 G CA 0.674 45.755 45.100 -0.031 0.000 0.625 155 G HN 0.471 nan 8.290 nan 0.000 0.532 156 Q N -2.733 117.089 119.800 0.037 0.000 2.325 156 Q HA -0.187 4.153 4.340 -0.000 0.000 0.153 156 Q C 0.958 176.929 176.000 -0.048 0.000 0.593 156 Q CA 2.358 58.099 55.803 -0.102 0.000 1.337 156 Q CB -1.946 26.700 28.738 -0.152 0.000 1.265 156 Q HN 2.233 nan 8.270 nan 0.000 0.987 157 A N 0.618 123.551 122.820 0.188 0.000 2.341 157 A HA 0.674 4.994 4.320 -0.000 0.000 0.326 157 A C -0.513 177.185 177.584 0.189 0.000 1.402 157 A CA -0.356 51.793 52.037 0.188 0.000 0.957 157 A CB 0.374 19.480 19.000 0.176 0.000 1.151 157 A HN 0.335 nan 8.150 nan 0.000 0.533 158 I N 2.500 123.043 120.570 -0.045 0.000 2.392 158 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 158 I C 1.270 177.347 176.117 -0.066 0.000 0.985 158 I CA -0.347 60.679 61.300 -0.455 0.000 1.221 158 I CB 1.933 39.461 38.000 -0.787 0.000 1.366 158 I HN 0.612 nan 8.210 nan 0.000 0.467 159 G N 6.662 115.414 108.800 -0.081 0.000 2.598 159 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 159 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 159 G C 0.691 175.665 174.900 0.123 0.000 1.131 159 G CA -0.069 45.078 45.100 0.078 0.000 0.785 159 G HN 0.577 nan 8.290 nan 0.000 0.539 160 M N 1.892 121.505 119.600 0.022 0.000 2.120 160 M HA 0.643 5.123 4.480 -0.000 0.000 0.354 160 M C 0.274 176.405 176.300 -0.280 0.000 1.287 160 M CA -0.592 54.687 55.300 -0.034 0.000 1.103 160 M CB 1.081 33.699 32.600 0.029 0.000 1.623 160 M HN 0.038 nan 8.290 nan 0.000 0.471 161 A N 6.657 129.134 122.820 -0.572 0.000 2.425 161 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 161 A C -2.457 174.680 177.584 -0.746 0.000 1.084 161 A CA -1.332 50.025 52.037 -1.133 0.000 0.781 161 A CB -0.621 17.930 19.000 -0.749 0.000 1.019 161 A HN 0.665 nan 8.150 nan 0.000 0.490 162 P HA 0.193 nan 4.420 nan 0.000 0.267 162 P C -2.109 174.926 177.300 -0.441 0.000 1.328 162 P CA -0.899 61.495 63.100 -1.176 0.000 0.990 162 P CB 0.195 31.128 31.700 -1.279 0.000 1.168 163 P HA 0.103 nan 4.420 nan 0.000 0.255 163 P C -0.208 177.026 177.300 -0.110 0.000 1.248 163 P CA 0.281 63.319 63.100 -0.103 0.000 0.807 163 P CB 0.065 31.723 31.700 -0.070 0.000 1.150 164 I N -1.309 119.199 120.570 -0.103 0.000 2.498 164 I HA 0.598 4.768 4.170 -0.000 0.000 0.290 164 I C -0.407 175.669 176.117 -0.069 0.000 1.032 164 I CA -1.849 59.327 61.300 -0.206 0.000 1.073 164 I CB 1.301 39.226 38.000 -0.125 0.000 1.251 164 I HN -0.134 nan 8.210 nan 0.000 0.426 165 Y N 1.389 121.644 120.300 -0.076 0.000 2.840 165 Y HA 0.579 5.129 4.550 -0.000 0.000 0.324 165 Y C -0.919 174.950 175.900 -0.053 0.000 1.378 165 Y CA -1.585 56.476 58.100 -0.063 0.000 1.077 165 Y CB 0.486 38.903 38.460 -0.072 0.000 1.361 165 Y HN 0.429 nan 8.280 nan 0.000 0.459 166 N N 1.865 120.669 118.700 0.172 0.000 2.438 166 N HA 0.067 4.807 4.740 -0.000 0.000 0.267 166 N C -0.376 175.178 175.510 0.073 0.000 1.222 166 N CA 0.783 53.881 53.050 0.079 0.000 0.930 166 N CB 0.464 38.997 38.487 0.076 0.000 1.083 166 N HN 0.870 nan 8.380 nan 0.000 0.476 167 E N -0.608 119.558 120.200 -0.058 0.000 2.468 167 E HA -0.157 4.193 4.350 -0.000 0.000 0.264 167 E C -0.932 175.581 176.600 -0.145 0.000 1.069 167 E CA 0.032 56.369 56.400 -0.105 0.000 0.768 167 E CB -0.931 28.745 29.700 -0.039 0.000 1.332 167 E HN 0.394 nan 8.360 nan 0.000 0.398 168 V N 1.149 120.861 119.914 -0.336 0.000 2.377 168 V HA 0.161 4.281 4.120 -0.000 0.000 0.254 168 V C 0.970 176.856 176.094 -0.347 0.000 1.060 168 V CA 0.334 62.390 62.300 -0.408 0.000 1.068 168 V CB -0.551 30.847 31.823 -0.708 0.000 1.113 168 V HN 0.382 nan 8.190 nan 0.000 0.484 169 L N 2.177 123.248 121.223 -0.254 0.000 0.592 169 L HA -0.202 4.138 4.340 -0.000 0.000 0.356 169 L C 0.342 176.982 176.870 -0.384 0.000 0.995 169 L CA 0.967 55.648 54.840 -0.265 0.000 1.223 169 L CB -0.134 41.781 42.059 -0.240 0.000 0.013 169 L HN 0.713 nan 8.230 nan 0.000 0.094 170 E N -0.335 119.683 120.200 -0.303 0.000 2.227 170 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 170 E C -1.128 175.298 176.600 -0.290 0.000 0.990 170 E CA -0.662 55.561 56.400 -0.295 0.000 0.856 170 E CB 0.898 30.525 29.700 -0.121 0.000 1.159 170 E HN 0.234 nan 8.360 nan 0.000 0.401 171 F N 2.122 122.062 119.950 -0.018 0.000 2.404 171 F HA 0.087 4.614 4.527 -0.000 0.000 0.339 171 F C 1.553 177.354 175.800 0.002 0.000 1.105 171 F CA -0.833 57.163 58.000 -0.008 0.000 1.087 171 F CB 0.830 39.827 39.000 -0.005 0.000 1.143 171 F HN 0.523 nan 8.300 nan 0.000 0.491 172 D N 0.991 121.528 120.400 0.229 0.000 2.178 172 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 172 D C 1.037 177.395 176.300 0.097 0.000 0.980 172 D CA 1.546 55.626 54.000 0.132 0.000 0.842 172 D CB -0.382 40.498 40.800 0.133 0.000 0.948 172 D HN 0.615 nan 8.370 nan 0.000 0.472 173 D N 0.575 121.031 120.400 0.092 0.000 2.317 173 D HA 0.071 4.711 4.640 -0.000 0.000 0.211 173 D C 1.239 177.575 176.300 0.060 0.000 0.966 173 D CA 0.803 54.836 54.000 0.055 0.000 0.876 173 D CB -0.598 40.215 40.800 0.021 0.000 0.927 173 D HN 0.429 nan 8.370 nan 0.000 0.519 174 G N -0.441 108.414 108.800 0.092 0.000 2.929 174 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.335 174 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.335 174 G C -0.464 174.500 174.900 0.106 0.000 1.054 174 G CA -0.092 45.061 45.100 0.089 0.000 1.067 174 G HN 0.379 nan 8.290 nan 0.000 0.472 175 T N 3.936 118.600 114.554 0.185 0.000 2.971 175 T HA 0.587 4.937 4.350 -0.000 0.000 0.304 175 T C -2.592 172.274 174.700 0.277 0.000 1.038 175 T CA -0.884 61.340 62.100 0.206 0.000 1.007 175 T CB 2.530 71.486 68.868 0.147 0.000 1.055 175 T HN 0.344 nan 8.240 nan 0.000 0.451 176 P HA 0.255 nan 4.420 nan 0.000 0.261 176 P C -0.438 176.986 177.300 0.207 0.000 1.203 176 P CA -0.147 63.037 63.100 0.140 0.000 0.767 176 P CB 0.223 31.980 31.700 0.095 0.000 0.785 177 A N 3.034 125.910 122.820 0.093 0.000 3.105 177 A HA 0.179 4.499 4.320 -0.000 0.000 0.272 177 A C 0.922 178.510 177.584 0.007 0.000 1.466 177 A CA -0.200 51.837 52.037 0.001 0.000 1.101 177 A CB -1.034 17.694 19.000 -0.453 0.000 1.065 177 A HN 0.478 nan 8.150 nan 0.000 0.643 178 T N -0.652 113.948 114.554 0.076 0.000 2.946 178 T HA -0.009 4.341 4.350 -0.000 0.000 0.312 178 T C 1.292 176.029 174.700 0.061 0.000 1.066 178 T CA 0.503 62.641 62.100 0.064 0.000 1.138 178 T CB 0.019 68.933 68.868 0.077 0.000 1.014 178 T HN 0.546 nan 8.240 nan 0.000 0.544 179 M N 3.629 123.245 119.600 0.027 0.000 2.108 179 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 179 M C 2.457 178.755 176.300 -0.002 0.000 1.066 179 M CA 2.094 57.390 55.300 -0.006 0.000 1.107 179 M CB -0.580 32.016 32.600 -0.008 0.000 1.356 179 M HN 0.778 nan 8.290 nan 0.000 0.406 180 S N 0.121 115.838 115.700 0.029 0.000 2.365 180 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 180 S C 1.823 176.539 174.600 0.193 0.000 1.039 180 S CA 1.347 59.597 58.200 0.084 0.000 1.033 180 S CB -0.244 63.032 63.200 0.127 0.000 0.887 180 S HN 0.575 nan 8.310 nan 0.000 0.447 181 Q N 0.178 120.079 119.800 0.169 0.000 2.187 181 Q HA -0.002 4.338 4.340 -0.000 0.000 0.199 181 Q C 2.294 178.436 176.000 0.237 0.000 0.957 181 Q CA 0.835 56.751 55.803 0.188 0.000 0.857 181 Q CB -0.192 28.652 28.738 0.176 0.000 0.929 181 Q HN 0.429 nan 8.270 nan 0.000 0.453 182 V N 0.937 121.008 119.914 0.261 0.000 2.343 182 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 182 V C 2.360 178.563 176.094 0.181 0.000 1.051 182 V CA 1.878 64.340 62.300 0.270 0.000 1.036 182 V CB -0.984 30.892 31.823 0.088 0.000 0.654 182 V HN 0.307 nan 8.190 nan 0.000 0.451 183 A N -0.379 122.516 122.820 0.125 0.000 1.929 183 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 183 A C 2.365 180.209 177.584 0.433 0.000 1.176 183 A CA 1.728 53.839 52.037 0.123 0.000 0.628 183 A CB -0.444 18.402 19.000 -0.257 0.000 0.816 183 A HN 0.413 nan 8.150 nan 0.000 0.444 184 K N 0.016 120.736 120.400 0.533 0.000 2.026 184 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 184 K C 1.198 178.013 176.600 0.357 0.000 1.048 184 K CA 1.956 58.529 56.287 0.476 0.000 0.929 184 K CB -0.383 32.265 32.500 0.245 0.000 0.713 184 K HN 0.399 nan 8.250 nan 0.000 0.439 185 D N 0.544 121.073 120.400 0.216 0.000 2.123 185 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 185 D C 1.924 178.339 176.300 0.192 0.000 0.976 185 D CA 0.700 54.774 54.000 0.123 0.000 0.831 185 D CB -0.328 40.441 40.800 -0.051 0.000 0.974 185 D HN 0.041 nan 8.370 nan 0.000 0.469 186 V N 0.511 120.558 119.914 0.221 0.000 2.407 186 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 186 V C 2.325 178.577 176.094 0.263 0.000 1.055 186 V CA 1.527 63.981 62.300 0.257 0.000 1.049 186 V CB -0.284 31.657 31.823 0.198 0.000 0.662 186 V HN 0.262 nan 8.190 nan 0.000 0.455 187 C N -0.417 119.013 119.300 0.216 0.000 2.450 187 C HA -0.085 4.375 4.460 -0.000 0.000 0.279 187 C C 2.752 177.693 174.990 -0.080 0.000 1.335 187 C CA 1.491 60.554 59.018 0.075 0.000 1.749 187 C CB -1.300 26.520 27.740 0.134 0.000 1.963 187 C HN 0.665 nan 8.230 nan 0.000 0.501 188 T N 0.707 115.284 114.554 0.039 0.000 2.821 188 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 188 T C 1.465 176.151 174.700 -0.023 0.000 1.046 188 T CA 1.346 63.426 62.100 -0.033 0.000 1.139 188 T CB -0.346 68.576 68.868 0.090 0.000 0.871 188 T HN 0.587 nan 8.240 nan 0.000 0.454 189 F N 1.529 121.481 119.950 0.003 0.000 2.163 189 F HA 0.145 4.672 4.527 -0.000 0.000 0.297 189 F C 1.756 177.643 175.800 0.146 0.000 1.094 189 F CA 0.882 58.950 58.000 0.114 0.000 1.290 189 F CB -0.373 38.735 39.000 0.180 0.000 1.017 189 F HN 0.010 nan 8.300 nan 0.000 0.483 190 L N 0.026 121.244 121.223 -0.008 0.000 2.201 190 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 190 L C 2.511 179.246 176.870 -0.225 0.000 1.105 190 L CA 1.011 55.763 54.840 -0.147 0.000 0.775 190 L CB -0.580 41.480 42.059 0.001 0.000 0.913 190 L HN 0.081 nan 8.230 nan 0.000 0.440 191 R N -0.079 120.278 120.500 -0.238 0.000 2.073 191 R HA -0.249 4.091 4.340 -0.000 0.000 0.234 191 R C 2.121 178.230 176.300 -0.319 0.000 1.134 191 R CA 1.834 57.754 56.100 -0.301 0.000 0.952 191 R CB -0.752 29.276 30.300 -0.452 0.000 0.850 191 R HN 0.422 nan 8.270 nan 0.000 0.433 192 W N 0.651 121.671 121.300 -0.467 0.000 2.358 192 W HA -0.071 4.589 4.660 -0.000 0.000 0.303 192 W C 1.909 178.183 176.519 -0.408 0.000 1.208 192 W CA 2.047 59.146 57.345 -0.410 0.000 1.274 192 W CB -0.556 28.683 29.460 -0.369 0.000 1.138 192 W HN 0.214 nan 8.180 nan 0.000 0.515 193 A N 0.757 123.168 122.820 -0.682 0.000 1.902 193 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 193 A C 2.106 179.339 177.584 -0.585 0.000 1.181 193 A CA 2.528 54.084 52.037 -0.802 0.000 0.623 193 A CB -1.486 17.128 19.000 -0.643 0.000 0.818 193 A HN 0.438 nan 8.150 nan 0.000 0.443 194 A N -1.608 120.971 122.820 -0.402 0.000 2.014 194 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 194 A C 1.157 178.568 177.584 -0.287 0.000 1.163 194 A CA 1.349 53.229 52.037 -0.262 0.000 0.652 194 A CB -0.053 18.851 19.000 -0.159 0.000 0.808 194 A HN 0.525 nan 8.150 nan 0.000 0.449 195 E N -0.969 119.013 120.200 -0.364 0.000 3.011 195 E HA 0.201 4.551 4.350 -0.000 0.000 0.315 195 E C -2.520 173.880 176.600 -0.333 0.000 1.176 195 E CA -1.326 54.912 56.400 -0.271 0.000 0.819 195 E CB 1.123 30.748 29.700 -0.125 0.000 1.508 195 E HN 0.139 nan 8.360 nan 0.000 0.381 196 P HA -0.122 nan 4.420 nan 0.000 0.229 196 P C 1.055 178.332 177.300 -0.038 0.000 1.160 196 P CA 0.549 63.365 63.100 -0.475 0.000 0.777 196 P CB 0.193 31.515 31.700 -0.630 0.000 0.814 197 E N -0.376 119.799 120.200 -0.041 0.000 2.418 197 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 197 E C 1.709 178.378 176.600 0.115 0.000 1.026 197 E CA 0.644 57.076 56.400 0.053 0.000 0.862 197 E CB -1.240 28.454 29.700 -0.010 0.000 0.799 197 E HN 0.382 nan 8.360 nan 0.000 0.518 198 H N 2.093 121.167 119.070 0.008 0.000 2.297 198 H HA -0.201 4.355 4.556 -0.000 0.000 0.289 198 H C 0.696 176.062 175.328 0.064 0.000 1.105 198 H CA 2.614 58.671 56.048 0.015 0.000 1.219 198 H CB 0.065 29.817 29.762 -0.018 0.000 1.351 198 H HN 0.198 nan 8.280 nan 0.000 0.481 199 D N -1.358 119.184 120.400 0.237 0.000 2.183 199 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 199 D C 2.278 178.668 176.300 0.151 0.000 0.969 199 D CA 0.878 54.990 54.000 0.187 0.000 0.842 199 D CB -0.382 40.584 40.800 0.276 0.000 0.957 199 D HN 0.587 nan 8.370 nan 0.000 0.484 200 H N 0.485 119.584 119.070 0.048 0.000 2.326 200 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 200 H C 2.173 177.493 175.328 -0.015 0.000 1.081 200 H CA 1.043 57.103 56.048 0.020 0.000 1.334 200 H CB 0.345 30.122 29.762 0.025 0.000 1.385 200 H HN 0.036 nan 8.280 nan 0.000 0.504 201 R N 0.918 121.432 120.500 0.025 0.000 2.096 201 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 201 R C 1.935 178.195 176.300 -0.065 0.000 1.127 201 R CA 1.729 57.786 56.100 -0.070 0.000 0.968 201 R CB -0.215 30.032 30.300 -0.087 0.000 0.861 201 R HN 0.232 nan 8.270 nan 0.000 0.440 202 K N 0.289 120.646 120.400 -0.072 0.000 2.155 202 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 202 K C 2.297 178.892 176.600 -0.009 0.000 1.052 202 K CA 0.947 57.195 56.287 -0.065 0.000 0.948 202 K CB -0.107 32.324 32.500 -0.115 0.000 0.728 202 K HN 0.176 nan 8.250 nan 0.000 0.448 203 R N 1.003 121.525 120.500 0.035 0.000 2.073 203 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 203 R C 2.186 178.511 176.300 0.042 0.000 1.134 203 R CA 1.449 57.585 56.100 0.061 0.000 0.952 203 R CB -0.044 30.328 30.300 0.120 0.000 0.850 203 R HN 0.161 nan 8.270 nan 0.000 0.433 204 M N -0.706 118.908 119.600 0.023 0.000 2.229 204 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 204 M C 2.305 178.591 176.300 -0.024 0.000 1.063 204 M CA 1.515 56.805 55.300 -0.017 0.000 1.114 204 M CB -0.397 32.153 32.600 -0.083 0.000 1.387 204 M HN 0.354 nan 8.290 nan 0.000 0.420 205 G N 1.175 109.957 108.800 -0.029 0.000 2.446 205 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 205 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 205 G C 1.437 176.327 174.900 -0.017 0.000 1.168 205 G CA 0.923 46.005 45.100 -0.029 0.000 0.771 205 G HN 0.390 nan 8.290 nan 0.000 0.551 206 L N 0.531 121.750 121.223 -0.007 0.000 2.046 206 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 206 L C 2.690 179.560 176.870 0.000 0.000 1.077 206 L CA 2.136 56.975 54.840 -0.001 0.000 0.747 206 L CB -0.443 41.620 42.059 0.007 0.000 0.896 206 L HN 0.170 nan 8.230 nan 0.000 0.432 207 K N -1.063 119.338 120.400 0.002 0.000 2.026 207 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 207 K C 2.153 178.750 176.600 -0.005 0.000 1.048 207 K CA 1.738 58.026 56.287 0.002 0.000 0.929 207 K CB -0.402 32.102 32.500 0.006 0.000 0.713 207 K HN 0.334 nan 8.250 nan 0.000 0.439 208 M N 1.252 120.845 119.600 -0.012 0.000 2.073 208 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 208 M C 2.015 178.306 176.300 -0.015 0.000 1.070 208 M CA 1.769 57.059 55.300 -0.017 0.000 1.103 208 M CB -0.436 32.149 32.600 -0.025 0.000 1.321 208 M HN 0.186 nan 8.290 nan 0.000 0.405 209 L N -0.086 121.129 121.223 -0.013 0.000 2.017 209 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 209 L C 2.478 179.343 176.870 -0.008 0.000 1.073 209 L CA 1.098 55.931 54.840 -0.012 0.000 0.745 209 L CB -0.638 41.415 42.059 -0.011 0.000 0.894 209 L HN 0.341 nan 8.230 nan 0.000 0.432 210 L N -1.571 119.650 121.223 -0.004 0.000 2.056 210 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 210 L C 2.686 179.556 176.870 -0.000 0.000 1.078 210 L CA 0.784 55.623 54.840 -0.001 0.000 0.749 210 L CB -0.373 41.687 42.059 0.002 0.000 0.901 210 L HN 0.284 nan 8.230 nan 0.000 0.433 211 M N -1.254 118.345 119.600 -0.002 0.000 2.086 211 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 211 M C 2.315 178.613 176.300 -0.003 0.000 1.067 211 M CA 1.905 57.204 55.300 -0.002 0.000 1.116 211 M CB -0.848 31.750 32.600 -0.004 0.000 1.348 211 M HN 0.214 nan 8.290 nan 0.000 0.407 212 M N -0.097 119.499 119.600 -0.007 0.000 2.229 212 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 212 M C 1.985 178.280 176.300 -0.008 0.000 1.063 212 M CA 1.322 56.616 55.300 -0.010 0.000 1.114 212 M CB -1.105 31.484 32.600 -0.018 0.000 1.387 212 M HN 0.324 nan 8.290 nan 0.000 0.420 213 G N -1.010 107.787 108.800 -0.005 0.000 2.471 213 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 213 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 213 G C 1.488 176.393 174.900 0.007 0.000 1.125 213 G CA 0.631 45.731 45.100 -0.000 0.000 0.775 213 G HN 0.420 nan 8.290 nan 0.000 0.548 214 L N -0.467 120.761 121.223 0.008 0.000 2.084 214 L HA 0.291 4.631 4.340 -0.000 0.000 0.202 214 L C 2.762 179.642 176.870 0.017 0.000 1.074 214 L CA 0.661 55.508 54.840 0.012 0.000 0.757 214 L CB -0.148 41.917 42.059 0.009 0.000 0.918 214 L HN 0.121 nan 8.230 nan 0.000 0.444 215 L N -1.181 120.049 121.223 0.012 0.000 2.109 215 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 215 L C 2.375 179.258 176.870 0.022 0.000 1.086 215 L CA 0.918 55.767 54.840 0.015 0.000 0.760 215 L CB -0.373 41.691 42.059 0.008 0.000 0.910 215 L HN 0.254 nan 8.230 nan 0.000 0.437 216 L N 0.029 121.258 121.223 0.010 0.000 2.017 216 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 216 L C -0.098 176.799 176.870 0.046 0.000 1.073 216 L CA 1.472 56.312 54.840 -0.000 0.000 0.745 216 L CB -1.587 40.449 42.059 -0.039 0.000 0.894 216 L HN 0.252 nan 8.230 nan 0.000 0.432 217 P HA -0.142 nan 4.420 nan 0.000 0.219 217 P C 1.915 179.298 177.300 0.138 0.000 1.150 217 P CA 1.323 64.510 63.100 0.145 0.000 0.814 217 P CB 0.142 31.901 31.700 0.098 0.000 0.787 218 L N -0.626 120.647 121.223 0.083 0.000 2.005 218 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 218 L C 2.652 179.567 176.870 0.076 0.000 1.072 218 L CA 1.256 56.133 54.840 0.061 0.000 0.744 218 L CB -1.020 41.059 42.059 0.034 0.000 0.895 218 L HN -0.191 nan 8.230 nan 0.000 0.433 219 V N -1.160 118.806 119.914 0.085 0.000 2.407 219 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 219 V C 2.236 178.431 176.094 0.168 0.000 1.055 219 V CA 1.534 63.893 62.300 0.097 0.000 1.049 219 V CB -0.750 31.114 31.823 0.069 0.000 0.662 219 V HN 0.374 nan 8.190 nan 0.000 0.455 220 Y N 1.541 121.849 120.300 0.013 0.000 2.128 220 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 220 Y C 2.434 178.354 175.900 0.034 0.000 1.154 220 Y CA 1.296 59.403 58.100 0.012 0.000 1.149 220 Y CB -0.887 37.573 38.460 -0.001 0.000 0.976 220 Y HN 0.183 nan 8.280 nan 0.000 0.505 221 A N -0.215 122.648 122.820 0.071 0.000 1.898 221 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 221 A C 2.440 180.053 177.584 0.048 0.000 1.181 221 A CA 1.790 53.819 52.037 -0.014 0.000 0.620 221 A CB -0.795 18.204 19.000 -0.001 0.000 0.819 221 A HN 0.518 nan 8.150 nan 0.000 0.442 222 M N -0.384 119.257 119.600 0.068 0.000 2.082 222 M HA -0.242 4.238 4.480 -0.000 0.000 0.258 222 M C 2.283 178.685 176.300 0.170 0.000 1.069 222 M CA 2.380 57.734 55.300 0.090 0.000 1.102 222 M CB -0.321 32.321 32.600 0.070 0.000 1.336 222 M HN 0.576 nan 8.290 nan 0.000 0.404 223 K N -0.017 120.488 120.400 0.174 0.000 2.057 223 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 223 K C 1.926 178.686 176.600 0.266 0.000 1.050 223 K CA 1.268 57.699 56.287 0.241 0.000 0.935 223 K CB -0.300 32.321 32.500 0.201 0.000 0.715 223 K HN 0.076 nan 8.250 nan 0.000 0.439 224 R N 0.323 120.887 120.500 0.107 0.000 2.081 224 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 224 R C 2.445 178.825 176.300 0.135 0.000 1.131 224 R CA 1.773 57.906 56.100 0.054 0.000 0.960 224 R CB -1.099 29.100 30.300 -0.167 0.000 0.856 224 R HN 0.598 nan 8.270 nan 0.000 0.436 225 H N 1.037 120.132 119.070 0.041 0.000 2.353 225 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 225 H C 1.690 177.046 175.328 0.047 0.000 1.103 225 H CA 2.077 58.145 56.048 0.033 0.000 1.293 225 H CB 0.283 30.057 29.762 0.020 0.000 1.372 225 H HN 0.021 nan 8.280 nan 0.000 0.501 226 K N -0.281 120.179 120.400 0.101 0.000 2.062 226 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 226 K C 2.026 178.574 176.600 -0.087 0.000 1.051 226 K CA 1.275 57.551 56.287 -0.018 0.000 0.941 226 K CB -0.180 32.361 32.500 0.069 0.000 0.719 226 K HN 0.250 nan 8.250 nan 0.000 0.440 227 W N 0.530 121.807 121.300 -0.038 0.000 2.699 227 W HA 0.032 4.692 4.660 -0.000 0.000 0.249 227 W C 2.244 178.730 176.519 -0.055 0.000 1.280 227 W CA 0.437 57.761 57.345 -0.035 0.000 1.345 227 W CB -0.289 29.164 29.460 -0.012 0.000 1.128 227 W HN 0.007 nan 8.180 nan 0.000 0.642 228 S N 0.274 116.020 115.700 0.077 0.000 2.393 228 S HA -0.265 4.205 4.470 -0.000 0.000 0.234 228 S C 1.840 176.421 174.600 -0.032 0.000 1.064 228 S CA 2.089 60.286 58.200 -0.005 0.000 1.088 228 S CB -0.621 62.524 63.200 -0.092 0.000 0.939 228 S HN 0.071 nan 8.310 nan 0.000 0.448 229 V N 1.429 121.289 119.914 -0.089 0.000 2.407 229 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 229 V C 2.146 178.195 176.094 -0.074 0.000 1.055 229 V CA 1.680 63.921 62.300 -0.098 0.000 1.049 229 V CB -0.651 31.088 31.823 -0.140 0.000 0.662 229 V HN 0.432 nan 8.190 nan 0.000 0.455 230 L N -0.761 120.414 121.223 -0.080 0.000 2.127 230 L HA -0.019 4.321 4.340 -0.000 0.000 0.203 230 L C 2.609 179.512 176.870 0.055 0.000 1.080 230 L CA 1.082 55.901 54.840 -0.034 0.000 0.768 230 L CB -0.567 41.434 42.059 -0.097 0.000 0.924 230 L HN 0.195 nan 8.230 nan 0.000 0.444 231 K N 0.128 120.593 120.400 0.108 0.000 2.211 231 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 231 K C 2.026 178.658 176.600 0.054 0.000 1.050 231 K CA 1.548 57.902 56.287 0.111 0.000 0.945 231 K CB -0.158 32.421 32.500 0.133 0.000 0.732 231 K HN 0.370 nan 8.250 nan 0.000 0.451 232 S N 0.928 116.646 115.700 0.029 0.000 2.540 232 S HA 0.007 4.477 4.470 -0.000 0.000 0.218 232 S C 0.709 175.312 174.600 0.006 0.000 0.977 232 S CA -0.716 57.492 58.200 0.013 0.000 0.918 232 S CB -0.093 63.109 63.200 0.003 0.000 0.806 232 S HN 0.268 nan 8.310 nan 0.000 0.496 233 R N 1.183 121.686 120.500 0.005 0.000 2.640 233 R HA 0.297 4.637 4.340 -0.000 0.000 0.270 233 R C -1.046 175.257 176.300 0.005 0.000 1.024 233 R CA -0.012 56.087 56.100 -0.002 0.000 1.085 233 R CB 0.158 30.452 30.300 -0.009 0.000 0.963 233 R HN 0.027 nan 8.270 nan 0.000 0.426 234 K N 3.375 123.777 120.400 0.003 0.000 2.292 234 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 234 K C -0.894 175.713 176.600 0.011 0.000 0.940 234 K CA -0.480 55.812 56.287 0.008 0.000 0.811 234 K CB 1.811 34.316 32.500 0.008 0.000 1.120 234 K HN 0.470 nan 8.250 nan 0.000 0.428 235 L N 2.375 123.608 121.223 0.016 0.000 2.309 235 L HA 0.750 5.090 4.340 -0.000 0.000 0.282 235 L C -0.264 176.630 176.870 0.040 0.000 1.036 235 L CA -0.960 53.895 54.840 0.024 0.000 0.806 235 L CB 1.754 43.824 42.059 0.017 0.000 1.220 235 L HN 0.647 nan 8.230 nan 0.000 0.429 236 A N 2.359 125.213 122.820 0.055 0.000 2.386 236 A HA 0.612 4.932 4.320 -0.000 0.000 0.311 236 A C -1.796 175.877 177.584 0.149 0.000 1.068 236 A CA -0.413 51.673 52.037 0.082 0.000 0.743 236 A CB 1.375 20.407 19.000 0.052 0.000 1.258 236 A HN 0.553 nan 8.150 nan 0.000 0.429 237 Y N 1.702 122.001 120.300 -0.002 0.000 2.331 237 Y HA 0.601 5.151 4.550 -0.000 0.000 0.338 237 Y C 0.119 176.018 175.900 -0.002 0.000 0.976 237 Y CA -1.020 57.079 58.100 -0.002 0.000 1.137 237 Y CB 1.167 39.627 38.460 -0.001 0.000 1.172 237 Y HN 0.646 nan 8.280 nan 0.000 0.478 238 R N 6.973 127.398 120.500 -0.125 0.000 2.651 238 R HA 0.302 4.642 4.340 -0.000 0.000 0.282 238 R C -2.419 173.697 176.300 -0.305 0.000 1.565 238 R CA -1.585 54.385 56.100 -0.218 0.000 1.661 238 R CB 0.397 30.651 30.300 -0.077 0.000 1.189 238 R HN 0.541 nan 8.270 nan 0.000 0.621 239 P HA 0.218 nan 4.420 nan 0.000 0.274 239 P C -2.243 174.936 177.300 -0.201 0.000 1.237 239 P CA -0.971 61.894 63.100 -0.392 0.000 0.793 239 P CB 0.209 31.577 31.700 -0.553 0.000 0.977 240 P HA 0.093 nan 4.420 nan 0.000 0.272 240 P C -0.796 176.463 177.300 -0.067 0.000 1.240 240 P CA -0.092 62.964 63.100 -0.073 0.000 0.791 240 P CB 0.676 32.350 31.700 -0.043 0.000 0.978 241 K N 0.000 120.370 120.400 -0.050 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 241 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543